October 27, 2016
New crystal structures of fully hydrogenated borophene (borophane) have been predicted by first principles calculation. Comparing with the chair-like borophane (C-boropane) that has been reported in literature, we obtained four new borophane conformers with much lower total-energy. The most stable one, washboard-like borophane (W-borophane), has energy about 113.41 meV/atom lower than C-borophane. In order to explain the relative stability of different borophane conformers, the atom configuration, density of states, charge transfer, charge density distribution and defect formation energy of B-H dimer have been calculated. The results show that the charge transfer from B atoms to H atoms is crucial for the stability of borophane. In different borophane conformers, the bonding characteristics between B and H atoms are similar, but the B-B bonds in W-borophane are much stronger than that in C-borophane or other structures. In addition, we examined the dynamical stability of borophane conformers by phonon dispersions and found that the four new conformers are all dynamically stable. Finally the mechanical properties of borophane conformers along an arbitrary direction have been discussed. W-borophane possesses unique electronic structure (Dirac cone), good stability and superior mechanical properties. W-borophane has broad perspective for nano electronic device.
Similar papers 1
May 30, 2022
Two-dimensional boron monolayer (borophene) stands out from the two-dimensional atomic layered materials due to its structural flexibility, tunable electronic and mechanical properties from a large number of allotropic materials. The stability of pristine borophene polymorphs could possibly be improved via hydrogenation with atomic hydrogen (referred to as borophane). However, the precise adsorption structures and the underlying mechanism are still elusive. Employing first-pr...
February 11, 2016
Recent synthesis of monolayer borophene (triangle boron monolayer) on the substrate opens the era of boron nanosheet (Science, 350, 1513, $\mathbf{2015}$), but the structural stability and novel physical properties are still open issues. Here we demonstrated borophene can be stabilized with fully surface hydrogenation, called as borophane, from first-principles calculations. Most interesting, it shows that borophane has direction-dependent Dirac cones, which are mainly contri...
January 17, 2018
Two-dimensional (2D) structures of boron atoms so called borophene, have recently attracted remarkable attention. In a latest exciting experimental study, a hydrogenated borophene structure was realized. Motivated by this success, we conducted extensive first-principles calculations to explore the mechanical, thermal conduction, electronic and optical responses of borophene hydride. The mechanical response of borophene hydride was found to be anisotropic in which it can yield...
March 17, 2017
Recent experimental advances for the fabrication of various borophene sheets introduced new structures with a wide prospect of applications. Borophene is the boron atoms analogue of graphene. Borophene exhibits various structural polymorphs all of which are metallic. In this work, we employed first-principles density functional theory calculations to investigate the mechanical properties of five different single-layer borophene sheets. In particular, we analyzed the effect of...
August 21, 2016
A new two-dimensional (2D) material, borophene (2D boron sheet), has been grown successfully recently on single crystal Ag substrates by two parallel experiments [Mannix \textit{et al., Science}, 2015, \textbf{350}, 1513] [Feng \textit{et al., Nature Chemistry}, 2016, \textbf{advance online publication}]. Three main structures have been proposed ($\beta_{12}$, $\chi_3$ and striped borophene). However, the stability of three structures is still in debate. Using first principle...
August 16, 2016
We have studied the mechanical properties and phonon dispersions of fully hydrogenated borophene (borophane) under strains by first principles calculations. Uniaxial tensile strains along the a- and b-direction, respectively, and biaxial tensile strain have been considered. Our results show that the mechanical properties and phonon stability of borophane are both highly anisotropic. The ultimate tensile strain along the a-direction is only 0.12, but it can be as large as 0.30...
December 13, 2017
Recently synthesized two-dimensional (2D) boron, borophene, exhibits a novel metallic behavior rooted in the s-p orbital hybridization, distinctively different from other 2D materials such as sulfides/selenides and semi-metallic graphene. This unique feature of borophene implies new routes for charge delocalization and band gap opening. Herein, using first-principles calculations, we explore the routes to localize the carriers and open the band gap of borophene via chemical f...
January 2, 2016
Borophene (two-dimensional boron sheet) is a new type of two-dimensional material, which was recently grown successfully on single crystal Ag substrates. In this paper, we investigate the electronic structure and bonding characteristics of borophene by first-principle calculations. The band structure of borophene shows highly anisotropic metallic behaviour. The obtained optical properties of borophene exhibit strong anisotropy as well. The combination of high optical transpar...
February 9, 2016
Superconductivity in two-dimensional compounds is widely concerned, not only due to its application in constructing nano-superconducting devices, but also for the general scientific interests. Very recently, borophene (two-dimensional boron sheet) has been successfully grown on the Ag(111) surface, through direct evaporation of a pure boron source. The experiment unveiled two types of borophene structures, namely $\beta_{12}$ and $\chi_3$. Herein, we employed density-function...
December 5, 2020
Moving beyond traditional 2D materials is now desirable to have switching capabilities (e.g., transistors). Here we propose using borophene because, as we will show in this letter, obtaining regions of the electronic bandstructure which act as valence and conduction bands, with an apparent bandgap, may be obtainable in the foreseeable future. Here for particular allotropes of borophene, density of states (DOS) and electronic bandstructure diagrams with E(k) vs k are found wit...